ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate

C15H20F3NO3 — CID 13394780

IUPACethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate
SMILESCCOC(=O)ON(CC)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-4-19(22-14(20)21-5-2)11(3)9-12-7-6-8-13(10-12)15(16,17)18/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyQLMYCOONCSPTLH-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.05
Rot. Bonds6

About ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate

ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate (PubChem CID 13394780) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate.

Molecular Properties

Compound Nameethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate
PubChem CID13394780
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nameethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate
SMILESCCOC(=O)ON(CC)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-4-19(22-14(20)21-5-2)11(3)9-12-7-6-8-13(10-12)15(16,17)18/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyQLMYCOONCSPTLH-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate?
The IUPAC name of ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate (CID 13394780) is ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate.
What is the SMILES notation for ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate?
The canonical SMILES for ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate is CCOC(=O)ON(CC)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate?
The InChIKey is QLMYCOONCSPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-4-19(22-14(20)21-5-2)11(3)9-12-7-6-8-13(10-12)15(16,17)18/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate?
ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate has a molecular weight of 319.32 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] carbonate is sourced from PubChem (CID 13394780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).